propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C18H29FN3O7P — CID 58463526

IUPACpropan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@@](C)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C18H29FN3O7P/c1-10(2)28-15(24)12(4)21-30(6,26)27-9-13-11(3)18(5,19)16(29-13)22-8-7-14(23)20-17(22)25/h7-8,10-13,16H,9H2,1-6H3,(H,21,26)(H,20,23,25)/t11-,12+,13-,16-,18-,30+/m1/s1
InChIKeyGHIUMQROIMLCBT-ZELWCNIFSA-N
MW449.42 g/mol
LogP1.57
Rot. Bonds8

About propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 58463526) has the molecular formula C18H29FN3O7P and a molecular weight of 449.42 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
PubChem CID58463526
Molecular FormulaC18H29FN3O7P
Molecular Weight449.42 g/mol
Exact Mass449.17
IUPAC Namepropan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@@](C)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C18H29FN3O7P/c1-10(2)28-15(24)12(4)21-30(6,26)27-9-13-11(3)18(5,19)16(29-13)22-8-7-14(23)20-17(22)25/h7-8,10-13,16H,9H2,1-6H3,(H,21,26)(H,20,23,25)/t11-,12+,13-,16-,18-,30+/m1/s1
InChIKeyGHIUMQROIMLCBT-ZELWCNIFSA-N
XLogP1.57
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 144746837
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-ethynylphosphoryl]amino]propanoate
CID 90765999
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59149391
propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152845633
propan-2-yl (2R)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118918760
propan-2-yl (2R)-2-[[[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 178184277
propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 71055781
propan-2-yl (2S)-2-[[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2E)-penta-2,4-dien-2-yl]oxyphosphoryl]amino]propanoate
CID 126481559
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 71615896
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161414071
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140866834
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155524476

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 58463526) is propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@@](C)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1C.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The InChIKey is GHIUMQROIMLCBT-ZELWCNIFSA-N. The full InChI is InChI=1S/C18H29FN3O7P/c1-10(2)28-15(24)12(4)21-30(6,26)27-9-13-11(3)18(5,19)16(29-13)22-8-7-14(23)20-17(22)25/h7-8,10-13,16H,9H2,1-6H3,(H,21,26)(H,20,23,25)/t11-,12+,13-,16-,18-,30+/m1/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 449.42 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 58463526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).